MMsINC Database Search


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MMsINC code: MMs01801460

Type: Neutral
Formula: C₁₅H₁₂Br₂N₂O₄

SMILES:

Brc1cc(Br)cnc1NC1OC(=O)c2c1ccc(OC)c2OC

InChI:

InChI=1/C15H12Br2N2O4/c1-21-10-4-3-8-11(12(10)22-2)15(20)23-14(8)19-13-9(17)5-7(16)6-18-13/h3-6,14H,1-2H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4912 kcal/mol

Physical Properties
Molecular Weight: 444.079 g/mol	logS: -4.6952	SlogP: 4.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0789594	Sterimol/B1: 2.06289	Sterimol/B2: 3.68685	Sterimol/B3: 5.21404
Sterimol/B4: 7.31961	Sterimol/L: 17.2202

Surface and Volume Properties
Accessible surface: 593.487	Positive charged surface: 312.979	Negative charged surface: 280.508	Volume: 314.375
Hydrophobic surface: 500.85	Hydrophilic surface: 92.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.